ChemSpider 2D Image | Methyl (1S,5R,7S)-7-acetoxy-1-(beta-D-glucopyranosyloxy)-5-{[(2E)-3-(4-hydroxyphenyl)-2-propenoyl]oxy}-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate | C28H34O14

Methyl (1S,5R,7S)-7-acetoxy-1-(β-D-glucopyranosyloxy)-5-{[(2E)-3-(4-hydroxyphenyl)-2-propenoyl]oxy}-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate

  • Molecular FormulaC28H34O14
  • Average mass594.561 Da
  • Monoisotopic mass594.194885 Da
  • ChemSpider ID8659030
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 8 of 10 defined stereocentres


More details:






Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(1S,5R,7S)-7-Acétoxy-1-(β-D-glucopyranosyloxy)-5-{[(2E)-3-(4-hydroxyphényl)-2-propenoyl]oxy}-7-méthyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyrane-4-carboxylate de méthyle [French] [ACD/IUPAC Name]
Cyclopenta[c]pyran-4-carboxylic acid, 7-(acetyloxy)-1-(β-D-glucopyranosyloxy)-1,4a,5,6,7,7a-hexahydro-5-[[(2E)-3-(4-hydroxyphenyl)-1-oxo-2-propen-1-yl]oxy]-7-methyl-, methyl ester, (1S,5R,7S)- [ACD/Index Name]
Methyl (1S,5R,7S)-7-acetoxy-1-(β-D-glucopyranosyloxy)-5-{[(2E)-3-(4-hydroxyphenyl)-2-propenoyl]oxy}-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate [ACD/IUPAC Name]
Methyl-(1S,5R,7S)-7-acetoxy-1-(β-D-glucopyranosyloxy)-5-{[(2E)-3-(4-hydroxyphenyl)-2-propenoyl]oxy}-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylat [German] [ACD/IUPAC Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.5±0.1 g/cm3
Boiling Point: 764.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.7 mmHg at 25°C
Enthalpy of Vaporization: 116.9±3.0 kJ/mol
Flash Point: 248.0±26.4 °C
Index of Refraction: 1.625
Molar Refractivity: 140.4±0.4 cm3
#H bond acceptors: 14
#H bond donors: 5
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 3
ACD/LogP: -0.18
ACD/LogD (pH 5.5): 0.07
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 26.09
ACD/LogD (pH 7.4): 0.07
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 25.95
Polar Surface Area: 208 Å2
Polarizability: 55.6±0.5 10-24cm3
Surface Tension: 74.7±5.0 dyne/cm
Molar Volume: 396.9±5.0 cm3

Click to predict properties on the Chemicalize site






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